(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C25H33NO7 — CID 118719913

IUPAC(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H33NO7/c27-14-20-24(29)25(30)21(28)13-26(20)10-2-1-3-11-31-15-17-4-6-18(7-5-17)19-8-9-22-23(12-19)33-16-32-22/h4-9,12,20-21,24-25,27-30H,1-3,10-11,13-16H2/t20-,21+,24-,25-/m1/s1
InChIKeyCJZGTRIZBSILBI-RRJCBXKSSA-N
MW459.54 g/mol
LogP1.53
Rot. Bonds10

About (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 118719913) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID118719913
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H33NO7/c27-14-20-24(29)25(30)21(28)13-26(20)10-2-1-3-11-31-15-17-4-6-18(7-5-17)19-8-9-22-23(12-19)33-16-32-22/h4-9,12,20-21,24-25,27-30H,1-3,10-11,13-16H2/t20-,21+,24-,25-/m1/s1
InChIKeyCJZGTRIZBSILBI-RRJCBXKSSA-N
XLogP1.53
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 118719913) is (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is CJZGTRIZBSILBI-RRJCBXKSSA-N. The full InChI is InChI=1S/C25H33NO7/c27-14-20-24(29)25(30)21(28)13-26(20)10-2-1-3-11-31-15-17-4-6-18(7-5-17)19-8-9-22-23(12-19)33-16-32-22/h4-9,12,20-21,24-25,27-30H,1-3,10-11,13-16H2/t20-,21+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 459.54 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[5-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 118719913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).